Gaussian 09 GINC-KIMIK2025 CBGUSER 000029415 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 656.8736100000004 0 1 AuxInfo=1/0/N:19,23,24,12,11,14,15,18,17,16,13,21,22,20,3,2,1,9,10,7,8,5,6,4/E:(2,3)(6,7)(9,10)(12,13)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,23.1/rA:39IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s5s6s11;s7s9s14;s8s10s15;s9;s10;s11;s12;s12;s19;s19;s19;s9;s10;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9700.inp" -scrdir="/scratch/" chk=000029415.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 127 127 127 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 19 19 19 23 23 23 24 24 24 16 17 18 11 13 20 33 20 21 22 21 23 31 22 24 32 12 20 25 19 26 27 16 17 17 18 21 16 18 22 28 29 30 34 35 36 37 38 39 2.1204 2.1205 2.1288 1.4189 1.3718 1.3569 0.9809 1.2228 1.2392 1.2392 1.3956 1.4452 1.016 1.3955 1.4453 1.016 1.5296 1.5137 1.0866 1.5247 1.097 1.0964 1.3923 1.3923 1.3947 1.3948 1.4638 1.3948 1.395 1.4636 1.0938 1.0945 1.0949 1.0926 1.0924 1.0928 1.0927 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 11 20 21 21 23 22 22 24 4 4 4 12 12 20 11 11 11 19 19 26 4 4 16 17 17 18 16 16 18 1 1 13 2 2 13 3 3 14 12 12 12 28 28 29 5 5 6 7 7 9 8 8 10 9 9 9 34 34 35 10 10 10 37 37 38 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 33 23 31 31 24 32 32 12 20 25 20 25 25 19 26 27 26 27 27 16 17 17 18 21 21 18 22 22 13 15 15 13 14 14 14 15 15 28 29 30 29 30 30 6 11 11 9 14 14 10 15 15 34 35 36 35 36 36 37 38 39 38 39 39 116.9013 111.9121 123.217 118.9642 117.8072 123.2166 118.9662 117.8056 109.2745 108.922 114.9773 112.7703 100.7345 110.0607 113.7651 109.7551 109.8432 108.9368 108.1341 106.1114 119.815 119.8243 120.3607 120.0044 119.8402 120.1553 119.9958 119.85 120.1541 119.3706 120.8075 119.8219 119.3634 120.8152 119.8214 120.0059 119.9984 119.9957 111.4985 111.1992 109.9141 108.6445 107.5097 107.9364 123.625 110.9472 125.4097 123.2073 120.1201 116.6629 123.2043 120.1289 116.6575 108.2603 108.4388 110.6947 109.6812 109.686 110.0449 108.2569 110.6882 108.4448 109.6852 109.6774 110.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 13 11 11 33 33 23 23 31 31 21 21 21 31 31 31 24 24 32 32 22 22 22 32 32 32 4 4 4 20 20 20 25 25 25 4 4 12 12 25 25 11 11 11 26 26 26 27 27 27 4 4 17 17 4 4 16 16 18 18 21 21 17 17 21 21 17 17 18 18 18 18 22 22 16 16 22 22 16 16 18 18 4 4 4 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 11 11 11 13 13 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 16 16 16 16 18 18 18 18 22 22 22 22 12 20 25 16 17 6 11 7 14 7 14 34 35 36 34 35 36 8 15 8 15 37 38 39 37 38 39 19 26 27 19 26 27 19 26 27 5 6 5 6 5 6 28 29 30 28 29 30 28 29 30 1 15 1 15 2 14 2 14 2 13 2 13 3 15 3 15 7 9 7 9 1 13 1 13 3 14 3 14 8 10 8 10 89.3455 -147.0594 -23.0236 60.0 -119.9966 0.4779 179.0037 -0.0076 -178.8734 -178.7425 2.3917 -93.061 148.0022 27.1933 85.6876 -33.2492 -154.0581 0.0048 -178.8838 -178.7243 2.3871 -92.9805 27.2667 148.0858 85.7624 -153.9903 -33.1713 -175.8501 61.8125 -54.4878 62.8607 -59.4767 -175.777 -54.4109 -176.7483 66.9515 148.146 -33.3601 -90.3647 88.1291 21.2479 -160.2583 -65.443 55.9771 175.4381 57.3443 178.7644 -61.7746 172.2474 -66.3325 53.1285 0.0198 -179.999 -179.9836 -0.0024 -0.0116 -179.9872 179.9918 0.0162 -179.9965 -0.0213 0.0199 179.9951 179.9853 0.0126 -0.0311 179.9961 -90.0 88.9029 90.0165 -91.0806 179.9746 -0.0064 -0.0172 -179.9982 -179.9715 0.0013 0.0203 179.993 89.9852 -91.09 -90.0065 88.9182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 73275 LenC2= 12769 LenP2D= 39667. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 2.68D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00280 0.00315 0.00429 0.00485 0.00681 0.01004 0.01157 0.01288 0.01339 0.01649 0.01769 0.01786 0.01897 0.01918 0.01988 0.02153 0.02200 0.02240 0.02254 0.02554 0.03014 0.03260 0.03622 0.04023 0.04207 0.04564 0.04826 0.04911 0.05476 0.05600 0.05812 0.07415 0.07493 0.07831 0.07850 0.08169 0.08711 0.12108 0.13112 0.13329 0.13647 0.15475 0.15711 0.15956 0.15982 0.15990 0.15996 0.16000 0.16006 0.16036 0.16055 0.16349 0.16590 0.17459 0.18933 0.20293 0.21952 0.21973 0.22103 0.22974 0.23871 0.24325 0.24845 0.24910 0.24981 0.25001 0.25074 0.25184 0.25269 0.25300 0.25890 0.27299 0.28097 0.30252 0.30386 0.31116 0.33873 0.34081 0.34151 0.34333 0.34339 0.34470 0.34498 0.34508 0.34536 0.34544 0.34672 0.35157 0.35335 0.36423 0.36621 0.38870 0.39270 0.40950 0.43116 0.44209 0.44977 0.44997 0.45831 0.46337 0.46710 0.47154 0.48414 0.49523 0.51109 0.52732 0.60563 0.81424 0.87342 0.91303 RFO step: Lambda=-4.08820509D-08. 1 2 0.00146505 0.00000093 0.00000049 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4.06138 4.05299 4.07561 2.85653 2.63946 2.63151 1.88255 2.35797 2.38990 2.38945 2.60795 2.77336 1.93002 2.60915 2.77355 1.93021 2.89653 2.89961 2.08945 2.92083 2.08677 2.09146 2.68546 2.69008 2.67665 2.67946 2.88231 2.67838 2.67828 2.88239 2.08642 2.09060 2.08653 2.08847 2.08914 2.08140 2.08871 2.08148 2.08888 2.09452 1.91722 2.13494 2.06782 2.08034 2.13514 2.06684 2.08106 1.98831 1.78428 1.87974 1.96215 1.94039 1.90064 1.94712 1.90713 1.89229 1.92164 1.90945 1.88493 2.14030 2.07201 2.06494 2.06647 2.10339 2.11144 2.06675 2.10215 2.11172 2.07395 2.08655 2.12102 2.05870 2.10322 2.12084 2.07928 2.07862 2.12510 1.94069 1.94669 1.92449 1.89265 1.87664 1.88018 2.14975 1.92752 2.20590 2.16528 2.12276 1.99515 2.16470 2.12753 1.99094 1.93715 1.93925 1.87788 1.90652 1.90211 1.90009 1.93824 1.87776 1.93875 1.90154 1.90631 1.90040 0.66782 2.78914 -1.49302 1.33443 -1.92601 0.07564 -3.07221 0.00661 -3.13671 3.13461 -0.00871 -2.11819 2.03985 -0.03855 1.03709 -1.08806 3.11673 0.00918 -3.13794 3.13231 -0.01481 -2.09243 -0.01293 2.06547 1.06777 -3.13592 -1.05751 -3.04854 1.10567 -0.94475 1.21518 -0.91380 -2.96422 -0.92084 -3.04982 1.18295 1.39276 -1.75533 -2.75122 0.38387 -0.59289 2.54220 -1.12295 0.99209 3.08031 0.99764 3.11267 -1.08229 3.06653 -1.10162 0.98660 -0.00895 3.07029 -3.03215 0.04708 0.05050 -3.05985 3.07843 -0.03192 -3.11945 -0.00989 -0.04317 3.06639 -3.12379 0.03874 0.08343 -3.03723 -1.58056 1.56271 1.49402 -1.64589 3.05906 -0.01974 -0.00634 -3.08514 3.13827 -0.02426 -0.07995 3.04071 1.54240 -1.59379 -1.52102 1.62598 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 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0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00003 -0.00005 0.00002 0.00005 -0.00101 -0.00093 -0.00094 -0.00032 -0.00036 -0.00025 -0.00035 -0.00021 0.00000 -0.00015 0.00007 0.00084 0.00077 0.00080 0.00078 0.00070 0.00074 0.00049 0.00038 -0.00025 -0.00036 0.00101 0.00095 0.00097 0.00175 0.00169 0.00172 0.00026 0.00037 0.00032 0.00014 0.00025 0.00020 0.00019 0.00030 0.00025 -0.00048 -0.00058 -0.00045 -0.00055 -0.00048 -0.00058 0.00037 0.00027 0.00033 0.00024 0.00014 0.00020 0.00034 0.00024 0.00029 -0.00009 0.00021 -0.00005 0.00025 -0.00018 -0.00011 -0.00020 -0.00014 0.00001 -0.00005 -0.00018 -0.00024 -0.00015 0.00013 0.00005 0.00033 0.00047 0.00026 0.00027 0.00006 0.00014 -0.00017 0.00026 -0.00005 0.00026 -0.00003 0.00014 -0.00014 -0.00153 -0.00143 -0.00141 -0.00130 4.06137 4.05298 4.07569 2.85662 2.63949 2.63147 1.88254 2.35799 2.38989 2.38943 2.60796 2.77336 1.93001 2.60917 2.77356 1.93021 2.89663 2.89972 2.08942 2.92080 2.08680 2.09143 2.68557 2.69007 2.67669 2.67940 2.88232 2.67837 2.67833 2.88240 2.08641 2.09063 2.08650 2.08849 2.08913 2.08138 2.08872 2.08147 2.08888 2.09458 1.91727 2.13496 2.06783 2.08031 2.13517 2.06684 2.08102 1.98826 1.78438 1.87972 1.96219 1.94037 1.90058 1.94707 1.90706 1.89232 1.92162 1.90951 1.88499 2.14041 2.07194 2.06490 2.06646 2.10337 2.11146 2.06675 2.10214 2.11172 2.07407 2.08646 2.12101 2.05871 2.10318 2.12088 2.07923 2.07864 2.12512 1.94060 1.94672 1.92452 1.89260 1.87671 1.88020 2.14971 1.92754 2.20592 2.16529 2.12271 1.99519 2.16472 2.12752 1.99093 1.93717 1.93926 1.87782 1.90656 1.90209 1.90009 1.93828 1.87772 1.93872 1.90149 1.90633 1.90045 0.66680 2.78822 -1.49396 1.33411 -1.92636 0.07539 -3.07256 0.00640 -3.13671 3.13447 -0.00864 -2.11735 2.04062 -0.03775 1.03786 -1.08735 3.11747 0.00967 -3.13756 3.13206 -0.01517 -2.09143 -0.01198 2.06644 1.06952 -3.13423 -1.05580 -3.04827 1.10604 -0.94443 1.21532 -0.91355 -2.96402 -0.92065 -3.04952 1.18320 1.39229 -1.75591 -2.75167 0.38332 -0.59337 2.54162 -1.12257 0.99236 3.08064 0.99788 3.11281 -1.08210 3.06687 -1.10138 0.98689 -0.00904 3.07050 -3.03221 0.04733 0.05032 -3.05996 3.07823 -0.03206 -3.11943 -0.00994 -0.04335 3.06615 -3.12394 0.03887 0.08347 -3.03690 -1.58009 1.56298 1.49429 -1.64583 3.05920 -0.01991 -0.00608 -3.08519 3.13852 -0.02428 -0.07981 3.04057 1.54087 -1.59522 -1.52243 1.62467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.007991 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076434e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 19 19 19 23 23 23 24 24 24 16 17 18 11 13 20 33 20 21 22 21 23 31 22 24 32 12 20 25 19 26 27 16 17 17 18 21 16 18 22 28 29 30 34 35 36 37 38 39 2.1492 2.1448 2.1567 1.5116 1.3967 1.3925 0.9962 1.2478 1.2647 1.2644 1.3801 1.4676 1.0213 1.3807 1.4677 1.0214 1.5328 1.5344 1.1057 1.5456 1.1043 1.1068 1.4211 1.4235 1.4164 1.4179 1.5253 1.4173 1.4173 1.5253 1.1041 1.1063 1.1041 1.1052 1.1055 1.1014 1.1053 1.1015 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 11 20 21 21 23 22 22 24 4 4 4 12 12 20 11 11 11 19 19 26 4 4 16 17 17 18 16 16 18 1 1 13 2 2 13 3 3 14 12 12 12 28 28 29 5 5 6 7 7 9 8 8 10 9 9 9 34 34 35 10 10 10 37 37 38 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 33 23 31 31 24 32 32 12 20 25 20 25 25 19 26 27 26 27 27 16 17 17 18 21 21 18 22 22 13 15 15 13 14 14 14 15 15 28 29 30 29 30 30 6 11 11 9 14 14 10 15 15 34 35 36 35 36 36 37 38 39 38 39 39 120.0069 109.8488 122.3232 118.4776 119.1947 122.3343 118.4215 119.2359 113.9216 102.2316 107.7012 112.4228 111.1759 108.8984 111.562 109.2703 108.4204 110.102 109.4033 107.9984 122.6301 118.7177 118.3126 118.4002 120.5154 120.9763 118.4158 120.4443 120.9927 118.8285 119.5504 121.5255 117.955 120.5056 121.5149 119.134 119.096 121.7593 111.1936 111.5372 110.2654 108.4408 107.5238 107.7266 123.1714 110.4386 126.3889 124.0613 121.6252 114.3135 124.0284 121.8986 114.0722 110.9903 111.1109 107.5945 109.2357 108.9828 108.8672 111.0528 107.5875 111.0819 108.9501 109.2237 108.8847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 13 13 13 11 11 33 33 23 23 31 31 21 21 21 31 31 31 24 24 32 32 22 22 22 32 32 32 4 4 4 20 20 20 25 25 25 4 4 12 12 25 25 11 11 11 26 26 26 27 27 27 4 4 17 17 4 4 16 16 18 18 21 21 17 17 21 21 17 17 18 18 18 18 22 22 16 16 22 22 16 16 18 4 4 4 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 11 11 11 13 13 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 16 16 16 16 18 18 18 18 22 22 22 12 20 25 16 17 6 11 7 14 7 14 34 35 36 34 35 36 8 15 8 15 37 38 39 37 38 39 19 26 27 19 26 27 19 26 27 5 6 5 6 5 6 28 29 30 28 29 30 28 29 30 1 15 1 15 2 14 2 14 2 13 2 13 3 15 3 15 7 9 7 9 1 13 1 13 3 14 3 14 8 10 8 38.2632 159.8062 -85.5437 76.4574 -110.352 4.3337 -176.0248 0.3789 -179.7202 179.6001 -0.4989 -121.3634 116.8749 -2.2088 59.4207 -62.341 178.5753 0.5262 -179.791 179.4684 -0.8488 -119.8877 -0.7411 118.3427 61.1785 -179.6749 -60.5911 -174.6682 63.3505 -54.13 69.6247 -52.3567 -169.8371 -52.7603 -174.7417 67.7779 79.7994 -100.5733 -157.633 21.9942 -33.97 145.6572 -64.34 56.8425 176.4889 57.1603 178.3428 -62.0108 175.6993 -63.1183 56.5281 -0.5128 175.9145 -173.7296 2.6977 2.8934 -175.3163 176.3808 -1.8289 -178.7311 -0.5666 -2.4732 175.6913 -178.9802 2.2195 4.78 -174.0203 -90.5596 89.5368 85.601 -94.3026 175.2712 -1.1308 -0.3635 -176.7655 179.8094 -1.3899 -4.5809 174.2199 88.3729 -91.3175 -87.1481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656.8736100000004 AuxInfo=1/0/N:19,23,24,12,11,14,15,18,17,16,13,21,22,20,3,2,1,9,10,7,8,5,6,4/E:(2,3)(6,7)(9,10)(12,13)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,23.1/rA:39IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s5s6s11;s7s9s14;s8s10s15;s9;s10;s11;s12;s12;s19;s19;s19;s9;s10;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.058093 0.000000 6.110733 6.110847 0.000000 3.183000 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0.90835 1.05866 0.49641 0.54873 0.82544 0.02588 0.02445 0.02556 1.03674 0.96183 1.07550 0.69364 1.05738 0.78376 0.29553 0.82577 0.03673 0.01369 0.02969 1.03715 0.96505 0.72830 1.04736 1.05692 0.33666 0.75207 0.82537 0.01431 0.03513 0.02976 1.13220 0.85947 0.93635 0.90277 0.98803 1.31993 1.17084 0.15494 0.42240 0.34432 1.13228 0.85942 0.95083 0.87107 1.06837 1.18235 1.22853 0.26213 0.39752 0.44408 1.13251 0.85915 0.97943 0.83801 1.23597 1.10406 1.04918 0.38414 0.34582 0.24709 1.13250 0.85918 0.97524 0.85638 1.12764 1.13177 1.12770 0.34084 0.36907 0.26892 1.13250 0.85918 0.97495 0.85719 1.03089 1.22511 1.13143 0.34963 0.35672 0.27194 1.15916 0.83120 0.82805 0.67335 1.06838 1.07370 0.96976 0.29196 0.30135 0.13462 1.15916 0.83120 0.82799 0.67374 1.16516 0.97798 0.96874 0.47014 0.12502 0.13400 1.17430 0.81396 0.74436 0.55605 0.81158 0.96568 0.82866 0.03747 0.13663 0.04184 1.17424 0.81414 0.72748 0.61099 0.91772 0.89424 0.87106 0.16532 0.15332 0.08275 1.17430 0.81382 0.77042 0.21694 0.81368 0.93320 0.84298 -0.05688 -0.45027 0.13672 1.17423 0.81377 0.75944 0.31449 0.91816 0.92497 0.81329 -0.23450 -0.30030 0.15915 1.17423 0.81377 0.75909 0.31846 0.91042 0.93176 0.81407 -0.47600 -0.04679 0.15372 1.17440 0.81378 0.72930 0.78371 0.86500 0.86699 0.84354 0.28587 0.16504 0.31889 1.17442 0.81376 0.72983 0.81840 0.92813 0.80894 0.83215 0.32947 0.08397 0.31040 1.17443 0.81374 0.72736 0.83104 0.81482 0.91785 0.82802 0.10613 0.31737 0.31176 1.17419 0.81435 0.72463 0.68120 0.91283 0.92727 0.89007 0.19102 0.20132 0.16441 1.17456 0.81390 0.80822 0.20485 0.88601 0.76614 0.81748 0.12934 0.12236 0.12391 1.17443 0.81384 0.78370 0.28595 0.84695 0.83104 0.85137 0.14690 0.17667 0.05898 1.17443 0.81383 0.78389 0.28933 0.76868 0.90933 0.85179 0.20626 0.11607 0.05957 1.17420 0.81443 0.73618 0.68189 0.86727 0.87474 0.97241 0.12190 0.14415 0.20975 1.17420 0.81443 0.73615 0.68230 0.96187 0.78656 0.96604 0.20182 0.07397 0.19981 0.51497 0.25967 0.51480 0.23084 0.51722 0.25750 0.51509 0.25306 0.51482 0.27479 0.51387 0.26117 0.49818 0.18379 0.49821 0.18371 0.47626 0.13724 0.51572 0.23994 0.51609 0.26635 0.50849 0.21824 0.51584 0.24009 0.50849 0.21777 0.51605 0.26592 1.8574 -0.7291 -10.5228 10.7103 -171.6134 -174.4580 -187.1614 -8.9724 10.4341 -0.6126 6.1309 3.2863 -9.4171 -8.9724 10.4341 -0.6126 167.2288 14.6622 -53.4325 21.0369 -47.2198 -89.6873 13.2934 -2.2822 -84.9293 -11.0271 -7407.2836 -5471.1773 -1179.9660 -243.7826 44.3924 -42.0527 128.8292 -12.9302 -29.1662 -2260.0488 -1718.6775 -1172.9501 -198.4231 152.0271 -12.1050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656.8736100000004 AuxInfo=1/0/N:19,23,24,12,11,14,15,18,17,16,13,21,22,20,3,2,1,9,10,7,8,5,6,4/E:(2,3)(6,7)(9,10)(12,13)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,23.1/rA:39IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s5s6s11;s7s9s14;s8s10s15;s9;s10;s11;s12;s12;s19;s19;s19;s9;s10;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.124864 0.000000 6.167201 6.182733 0.000000 3.287398 3.172482 6.385735 0.000000 4.748693 5.243433 9.303140 2.946584 0.000000 5.971464 4.180437 9.190376 3.235678 2.323262 0.000000 7.157849 3.805572 3.732407 5.632538 8.370816 7.822977 0.000000 3.717319 7.187353 3.754510 5.676894 8.040228 8.855798 6.091084 0.000000 7.276994 3.749407 3.790888 5.654923 8.387178 7.395687 2.336466 6.635861 0.000000 3.781878 7.249968 3.769755 5.711397 8.066153 8.533317 6.605592 2.336468 6.300320 0.000000 3.588289 4.031094 7.322531 1.511613 2.405383 2.486586 6.845551 6.546059 6.445018 6.129302 0.000000 4.385782 4.052170 7.092554 2.552132 3.730634 2.924555 6.787226 6.920457 5.868396 6.038182 1.532777 0.000000 3.095787 3.080401 4.991791 1.396744 4.323740 4.426182 4.613428 4.609953 4.611634 4.610610 2.519453 2.963626 0.000000 4.983565 3.112941 3.104758 3.734222 6.659170 6.279418 2.439005 4.593905 2.442196 4.638056 4.790864 4.670234 2.478028 0.000000 3.103626 4.981965 3.103691 3.765296 6.497262 6.820283 4.580536 2.442051 4.648985 2.439440 4.623037 4.754418 2.476821 2.476825 0.000000 2.149191 4.417401 4.434714 2.472031 5.091470 5.569547 5.090226 3.323927 5.141073 3.321185 3.306438 3.713946 1.421085 2.838521 1.417337 0.000000 4.429403 2.144753 4.434483 2.426533 5.295024 4.898757 3.335945 5.100767 3.310146 5.131261 3.529259 3.595412 1.423528 1.416422 2.838282 2.442297 0.000000 4.430348 4.437141 2.156717 4.229186 7.149530 7.095979 3.309451 3.323266 3.355550 3.343177 5.207029 5.130179 2.835153 1.417909 1.417285 2.435027 2.434580 0.000000 5.181515 5.474850 8.335501 3.910927 4.176555 3.353278 8.274890 7.998423 7.163956 6.845139 2.545531 1.545634 4.430639 6.130961 5.985959 4.968436 5.127592 6.475394 0.000000 4.803826 4.275983 8.614064 2.371116 1.392536 1.247784 7.604298 7.867765 7.332448 7.632582 1.534408 2.549123 3.680163 5.850271 5.996141 4.656903 4.467967 6.473152 3.142213 0.000000 6.501196 3.323475 3.306157 4.975974 7.798385 7.131774 1.264682 5.731541 1.380068 5.835011 6.024670 5.773521 3.872182 1.525251 3.872094 4.360689 2.554724 2.561843 7.212054 6.911005 0.000000 3.297160 6.503009 3.304646 5.024056 7.510902 8.091910 5.714569 1.264444 5.849163 1.380701 5.746487 5.911710 3.870569 3.872539 1.525296 2.554643 4.361182 2.561553 6.953441 7.163834 5.114767 0.000000 8.736657 4.669607 4.712254 6.989832 9.623802 8.458099 2.879557 7.902910 1.467600 7.610565 7.768289 7.138054 6.021375 3.836313 6.057547 6.595404 4.667083 4.710180 8.374287 8.535203 2.494867 7.183278 0.000000 4.699181 8.712738 4.685618 7.057137 9.234478 9.850977 7.868540 2.879737 7.607708 1.467698 7.403198 7.334987 6.022578 6.046186 3.834525 4.678900 6.587166 4.697537 7.991226 8.900153 7.166803 2.495636 8.847961 0.000000 2.924829 5.036055 7.581467 2.126943 2.488300 3.281777 7.542692 6.285526 7.201363 5.836628 1.105687 2.190060 2.976280 5.363114 4.663372 3.310940 4.224461 5.512852 2.754395 2.162398 6.723431 5.541141 8.582898 6.979651 0.000000 5.247664 3.347476 7.174622 2.829251 4.081235 2.672795 6.377534 7.479724 5.360605 6.683132 2.164723 1.104271 3.207270 4.520571 5.166866 4.235745 3.418130 5.256568 2.186694 2.730425 5.385026 6.473327 6.510049 8.047384 3.092659 0.000000 3.974164 4.194858 6.166387 2.745678 4.541772 3.974448 6.319301 6.102634 5.299380 5.035673 2.155549 1.106754 2.620126 4.046300 3.913139 3.075269 3.226934 4.303337 2.179562 3.483736 5.227805 5.011745 6.636953 6.341961 2.560043 1.788739 0.000000 5.881124 5.704187 9.251185 4.278917 3.861892 2.795550 8.854410 8.885711 7.818566 7.871736 2.848054 2.200425 5.053152 6.843865 6.866821 5.752936 5.715147 7.323009 1.104086 2.862800 7.855215 7.894212 8.963008 9.028939 3.140061 2.525808 3.104840 0.000000 4.730954 6.246802 8.519115 4.189999 4.268812 4.022341 8.832189 7.749741 7.818686 6.539009 2.794990 2.206430 4.689381 6.557518 5.981304 4.945638 5.608749 6.686546 1.106300 3.532896 7.774856 6.744861 9.102981 7.554193 2.544863 3.114904 2.560677 1.793225 0.000000 5.921362 5.851233 8.391225 4.726839 5.250970 4.168015 8.463426 8.416611 7.071137 7.023812 3.501355 2.188685 5.023576 6.363203 6.343533 5.515391 5.523142 6.701337 1.104143 4.139558 7.323099 7.284793 8.196635 8.138366 3.764697 2.542657 2.498077 1.781086 1.785181 0.000000 6.947172 3.838727 3.932310 5.410636 8.090076 7.025806 3.227585 6.586450 1.021323 5.911999 5.993008 5.227036 4.386358 2.543150 4.454822 4.878687 3.246056 3.320985 6.415868 6.963288 2.071673 5.648218 2.158519 7.228351 6.719970 4.758063 4.595889 7.123545 7.065250 6.227348 0.000000 3.930782 6.896334 3.882415 5.472819 7.827012 8.066580 6.537483 3.227301 5.887938 1.021423 5.720581 5.403469 4.390799 4.428382 2.537668 3.271711 4.859718 3.291571 6.129799 7.250777 5.613006 2.071737 7.205104 2.159126 5.496901 6.028478 4.347116 7.192116 5.873947 6.196610 5.359586 0.000000 5.709766 5.638659 10.138318 3.757672 0.996202 2.417053 8.935114 8.951124 9.006975 9.045005 3.281898 4.484439 5.153623 7.390771 7.404575 6.011708 5.997003 7.982965 4.831317 1.968153 8.429733 8.454678 10.170739 10.222351 3.461353 4.676409 5.381363 4.323873 5.003672 5.870506 8.751153 8.804672 0.000000 9.244045 5.668330 4.673276 7.772742 10.463938 9.308109 3.652858 8.138471 2.130083 7.675911 8.483103 7.746759 6.717398 4.462859 6.431579 7.127501 5.438878 5.081876 8.899357 9.353343 3.231815 7.397547 1.105173 8.805973 9.236140 7.183704 7.141818 9.560556 9.583155 8.620839 2.549711 7.247340 11.058055 0.000000 9.225580 4.566267 5.727068 7.164176 9.600119 8.205082 3.612140 8.758332 2.131849 8.377235 7.824626 7.113613 6.363546 4.446956 6.754783 7.113729 5.005134 5.481307 8.272951 8.442581 3.207856 7.978918 1.105525 9.662563 8.723262 6.351445 6.747456 8.758343 9.100115 8.047084 2.567719 7.891797 10.070664 1.802400 0.000000 9.033765 4.860241 4.816278 7.283243 9.928461 8.887130 2.399440 7.979920 2.084282 7.998924 8.225745 7.772126 6.317487 4.050209 6.316442 6.887550 4.925608 4.929332 9.098900 8.932613 2.541473 7.414560 1.101429 9.216744 9.039555 7.152442 7.304698 9.656669 9.810061 9.020020 3.008801 7.718875 10.441682 1.796238 1.795231 0.000000 4.646526 9.198870 5.694706 7.258459 9.161471 9.874389 8.729978 3.638244 8.360576 2.131040 7.406960 7.342240 6.378219 6.745536 4.456338 5.035601 7.111683 5.471488 7.805729 8.888484 7.960450 3.225077 9.645704 1.105298 6.850863 8.160167 6.397229 8.832192 7.235918 7.959419 7.893255 2.561000 10.154986 9.625112 10.395869 10.077328 0.000000 4.817495 9.030180 4.832294 7.333809 9.491993 10.286058 7.971878 2.398967 8.024767 2.084309 7.832762 7.947919 6.308971 6.321527 4.049796 4.919130 6.886019 4.935361 8.699207 9.279580 7.423811 2.541716 9.250280 1.101473 7.385672 8.653951 7.004691 9.696872 8.255249 8.944829 7.768039 3.009286 10.462876 9.250798 10.118563 9.498938 1.796009 0.000000 5.712804 9.206572 4.609912 7.834684 10.127958 10.574116 8.071227 3.627719 7.657890 2.131470 8.173466 7.945373 6.716137 6.402959 4.449586 5.449412 7.108362 5.049657 8.580569 9.693093 7.357718 3.216667 8.789024 1.105388 7.827420 8.586252 6.896954 9.651336 8.201599 8.602083 7.266850 2.558269 11.115500 8.609495 9.635708 9.188265 1.802256 1.795350 0.000000 0.1180781 0.0944816 0.0577033 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 73275 LenC2= 12695 LenP2D= 39144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 3.19D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1060.58257520094 -1059.64703631788 0.935538883055 -1060.56383946027 -0.916803142382 -1061.01887067231 -0.455031212041 -1061.03629766777 -0.017426995460 -1061.06720228616 -0.030904618387 -1061.06966558361 -0.002463297450 -1061.07007499472 -0.000409411114 -1061.07018192305 -0.000106928328 -1061.07022091552 -0.000038992474 -1061.07023127319 -0.000010357672 -1061.07023529778 -0.000004024587 -1061.07023544712 -0.000000149341 -1061.07023545567 -0.000000008547 -1061.07023545803 -0.000000002366 -1061.07023545855 -0.000000000519 -1061.07023545862 -0.000000000063 -1061.07023545862 -0.000000000004 -1061.07023546 18 1.033914941623e+03 -6.448719980266e+03 2.362370299183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=709966867. IVT= 245491 IEndB= 245491 NGot= 939524096 MDV= 239842505 LenX= 239842505 LenY= 239767535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.30741843e-01 -2.86848311e-01 -4.13999259e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 53 53 53 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002816280 -0.022196579 0.010857022 0.002423430 0.006113267 0.001689746 -0.007076468 -0.001953268 -0.001133442 -0.000578307 0.012515926 0.026931093 0.005339566 -0.021899430 -0.022800523 0.013564163 0.017881140 0.029122026 -0.022130183 0.014715811 0.030585247 -0.008698512 -0.025950794 0.030096550 0.016932485 -0.012443544 0.013748590 -0.000461944 0.020897992 0.012993735 0.015631415 0.011212351 -0.034310531 0.010365147 0.020058794 -0.002968040 0.013279924 -0.000342707 -0.000490305 0.003790854 -0.003274105 -0.007229377 0.003381736 0.003200954 -0.009039882 -0.001990973 -0.008759310 -0.001656120 -0.000813186 0.010307036 0.001267164 -0.004224875 -0.001474158 -0.001465586 0.002213121 0.000586159 -0.002177845 -0.021807617 0.005030891 -0.006212888 -0.010394356 0.016910031 -0.031103687 -0.001873230 -0.018189912 -0.031275088 -0.002692591 -0.001349290 -0.002378693 0.003004352 -0.001725454 -0.001742204 -0.002208626 -0.013175646 0.002761202 0.000109426 0.005386232 0.003937699 -0.008336228 -0.002312463 0.002171663 0.006219584 -0.002136586 0.000259077 0.000255753 -0.006881386 -0.003744229 -0.000482805 0.004181843 -0.004703111 0.003705542 -0.003153544 -0.001971684 0.001140950 0.004739237 -0.001858942 0.010922750 -0.000133407 0.005524587 -0.012215151 0.002191367 -0.001908517 -0.000717240 0.006572586 -0.004880254 -0.000739839 0.001834890 0.004868438 0.004491590 -0.011629235 -0.000459664 -0.002427764 -0.001300032 0.004509629 -0.004085610 -0.004055654 -0.005812860 0.034310531 0.011535207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.10563073825 -1061.10564308844 -0.000012350187 -1061.10564284776 0.000000240674 -1061.10564316072 -0.000000312959 -1061.10564318098 -0.000000020258 -1061.10564318649 -0.000000005516 -1061.10564318704 -0.000000000550 -1061.10564318706 -0.000000000015 -1061.10564318706 -0.000000000001 -1061.10564319 9 1.032397082227e+03 -6.372617260920e+03 2.325435245602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=709966867. IVT= 245491 IEndB= 245491 NGot= 939524096 MDV= 239842505 LenX= 239842505 LenY= 239767535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826902 -18.807603 -18.785333 -18.748551 -18.746819 -14.045371 -14.043423 -10.054030 -10.021086 -10.019365 -10.004916 -9.990218 -9.985703 -9.985601 -9.982386 -9.961341 -9.960299 -9.937651 -9.935777 -9.919091 -9.903172 -1.035263 -0.984046 -0.961988 -0.960112 -0.954820 -0.859379 -0.857424 -0.828218 -0.755484 -0.748667 -0.725592 -0.677949 -0.674712 -0.667646 -0.654753 -0.641136 -0.636444 -0.594852 -0.578894 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.03834 0.96364 0.90426 0.86272 1.05631 0.57790 0.52189 0.82844 0.02395 0.02177 0.02963 1.03755 0.96048 1.05766 0.71743 1.04461 0.76839 0.33383 0.81476 0.03425 0.01654 0.02942 1.03771 0.96254 0.71207 1.06325 1.05150 0.32575 0.78360 0.82375 0.01305 0.03501 0.02946 1.13234 0.85935 0.94279 0.91444 0.96274 1.34766 1.11601 0.17345 0.45685 0.38055 1.13238 0.85933 0.95707 0.89040 1.11397 1.19417 1.13408 0.33790 0.41214 0.35959 1.13255 0.85913 0.97899 0.85586 1.18064 1.05028 1.13992 0.40548 0.21009 0.40136 1.13255 0.85914 0.97716 0.86683 1.10700 1.17184 1.08818 0.34751 0.39727 0.26197 1.13255 0.85914 0.97716 0.86663 1.04225 1.19758 1.12737 0.35582 0.35690 0.29219 1.15918 0.83120 0.82928 0.68078 1.07151 1.05276 0.98034 0.31024 0.26235 0.15107 1.15919 0.83120 0.82931 0.68094 1.15282 0.98186 0.96942 0.45653 0.14509 0.12286 1.17449 0.81391 0.75134 0.57590 0.76499 0.95974 0.81040 0.03346 0.14473 0.02640 1.17425 0.81424 0.72386 0.62950 0.89500 0.94064 0.83993 0.13137 0.17128 0.06506 1.17438 0.81394 0.76629 0.27805 0.79804 0.91658 0.83290 -0.00975 -0.43042 0.15229 1.17433 0.81385 0.75418 0.39068 0.89800 0.90556 0.80434 -0.23038 -0.21573 0.15631 1.17433 0.81385 0.75390 0.39148 0.89049 0.90777 0.81046 -0.41203 -0.05493 0.17105 1.17451 0.81379 0.73230 0.80568 0.86157 0.83936 0.82675 0.23464 0.13546 0.30871 1.17453 0.81376 0.73408 0.81386 0.91236 0.79753 0.81458 0.28462 0.11729 0.29520 1.17451 0.81375 0.73061 0.82855 0.79450 0.91142 0.81560 0.11891 0.26591 0.30655 1.17423 0.81436 0.72240 0.70289 0.89395 0.92528 0.88975 0.18436 0.21454 0.17570 1.17467 0.81390 0.81273 0.23453 0.81144 0.85217 0.75910 0.14730 0.08751 0.12318 1.17450 0.81392 0.78232 0.29399 0.82170 0.82755 0.84513 0.16293 0.15696 0.05340 1.17450 0.81392 0.78209 0.29677 0.76520 0.88201 0.84710 0.19668 0.12703 0.05128 1.17423 0.81445 0.73233 0.69813 0.86650 0.84362 0.98397 0.13884 0.12140 0.22114 1.17423 0.81445 0.73232 0.69806 0.93844 0.78047 0.97512 0.18206 0.08455 0.21517 0.50931 0.25336 0.50839 0.24219 0.51323 0.27015 0.50952 0.24663 0.50999 0.27621 0.50980 0.26668 0.49453 0.18159 0.49454 0.18225 0.47163 0.14457 0.51053 0.25872 0.51029 0.25603 0.50309 0.21834 0.51047 0.25801 0.50302 0.21809 0.51037 0.25690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 I I I O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.171173 0.185092 0.162308 -0.286179 -0.391029 -0.214297 -0.209438 -0.207592 -0.328724 -0.329207 -0.055373 -0.385127 0.707703 0.548880 0.553622 -0.732771 -0.757807 -0.760314 -0.697487 0.183471 0.067610 0.063414 -0.594616 -0.594884 0.237334 0.249420 0.216620 0.243848 0.213793 0.223518 0.323877 0.323214 0.383796 0.230745 0.233685 0.278571 0.231529 0.278889 0.232733 0.00000 7.95888436e-01 -4.54760586e-02 -3.46832476e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0229 -0.1156 -8.8156 9.0455 -172.2424 -177.2154 -181.4839 -7.9138 20.7261 7.9547 4.7382 -0.2348 -4.5034 -7.9138 20.7261 7.9547 137.8831 5.0950 -25.4590 -14.4575 7.5342 -22.8906 49.9246 3.5370 -72.8741 19.0291 -7461.7680 -5958.9152 -1279.1734 -313.4086 359.6709 -526.2493 0.9053 -5.5477 -196.9750 -2412.0840 -1534.5920 -1243.2203 -29.0309 204.3852 -40.4952 0 -1061.1056432 5.121E-9 1.397E-5 3.5227324,-0.1745941,-3.3481384,-5.8836886,15.4093638,5.9141488 C01 [X(C14H15I3N2O5)] 0.7958884 -0.0454761 -3.4683248 @ -0.000010593 -0.000014355 -0.000000470 -0.000001094 -0.000007591 0.000006624 -0.000010406 0.000002893 0.000001210 0.000011025 0.000029452 0.000024275 -0.000023927 0.000037057 -0.000023435 0.000000267 -0.000017705 0.000004888 0.000022023 -0.000009506 -0.000019820 0.000026947 0.000021600 -0.000038280 -0.000001354 0.000005961 0.000012354 0.000005559 -0.000003575 -0.000007048 0.000007415 -0.000023581 0.000008627 -0.000023521 0.000003838 -0.000037281 -0.000007405 -0.000007821 -0.000024420 -0.000017533 -0.000024743 0.000001998 0.000012701 -0.000002343 0.000004090 -0.000002355 -0.000008464 0.000006162 0.000014267 0.000006244 0.000002240 0.000012101 0.000019592 -0.000004837 -0.000019835 0.000000568 0.000000485 0.000037734 -0.000024117 0.000033133 -0.000020057 0.000006910 0.000016897 -0.000024973 -0.000018075 0.000040169 0.000000366 0.000006536 -0.000006908 -0.000010294 -0.000003631 -0.000014601 0.000005623 0.000012076 -0.000002483 -0.000001765 0.000005288 -0.000000356 0.000006796 -0.000000494 0.000001777 0.000002527 -0.000000263 0.000007637 0.000001497 -0.000003552 -0.000002727 0.000007112 0.000001325 0.000012149 0.000000074 0.000004409 0.000003204 -0.000013303 0.000003639 -0.000005643 0.000005711 -0.000009381 0.000001840 -0.000000488 0.000001013 0.000005203 0.000000867 0.000001243 0.000006337 0.000009534 -0.000000918 0.000002235 0.000000189 -0.000001769 0.000002574 -0.000003827 0.000008871 -0.000007717 0.000002398 0.000003371 -0.000010082 656.8736100000004 AuxInfo=1/0/N:19,23,24,12,11,14,15,18,17,16,13,21,22,20,3,2,1,9,10,7,8,5,6,4/E:(2,3)(6,7)(9,10)(12,13)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,23.1/rA:39IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s5s6s11;s7s9s14;s8s10s15;s9;s10;s11;s12;s12;s19;s19;s19;s9;s10;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000029415 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H15I3N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 656.8736100000004 0 1 AuxInfo=1/0/N:19,23,24,12,11,14,15,18,17,16,13,21,22,20,3,2,1,9,10,7,8,5,6,4/E:(2,3)(6,7)(9,10)(12,13)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,23.1/rA:39IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s5s6s11;s7s9s14;s8s10s15;s9;s10;s11;s12;s12;s19;s19;s19;s9;s10;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11615.inp" -scrdir="/scratch/" chk=000029415-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 127 127 127 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000082 0.110978 0.027667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.489079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1953.6792833805 273 621 273 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656.8736100000004 AuxInfo=1/0/N:19,23,24,12,11,14,15,18,17,16,13,21,22,20,3,2,1,9,10,7,8,5,6,4/E:(2,3)(6,7)(9,10)(12,13)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,23.1/rA:39IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s5s6s11;s7s9s14;s8s10s15;s9;s10;s11;s12;s12;s19;s19;s19;s9;s10;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.124864 0.000000 6.167202 6.182733 0.000000 3.287398 3.172483 6.385735 0.000000 4.748693 5.243433 9.303140 2.946583 0.000000 5.971464 4.180437 9.190376 3.235678 2.323262 0.000000 7.157850 3.805572 3.732407 5.632539 8.370816 7.822977 0.000000 3.717319 7.187353 3.754511 5.676894 8.040228 8.855798 6.091085 0.000000 7.276994 3.749407 3.790888 5.654923 8.387178 7.395687 2.336467 6.635862 0.000000 3.781879 7.249968 3.769756 5.711397 8.066153 8.533317 6.605593 2.336468 6.300321 0.000000 3.588289 4.031094 7.322531 1.511613 2.405383 2.486585 6.845552 6.546059 6.445017 6.129303 0.000000 4.385782 4.052170 7.092554 2.552132 3.730633 2.924555 6.787227 6.920457 5.868396 6.038182 1.532777 0.000000 3.095787 3.080400 4.991792 1.396743 4.323739 4.426181 4.613429 4.609953 4.611634 4.610610 2.519453 2.963626 0.000000 4.983565 3.112941 3.104758 3.734222 6.659170 6.279417 2.439006 4.593905 2.442196 4.638057 4.790864 4.670235 2.478028 0.000000 3.103626 4.981964 3.103691 3.765295 6.497261 6.820282 4.580536 2.442052 4.648985 2.439440 4.623036 4.754418 2.476821 2.476824 0.000000 2.149191 4.417400 4.434715 2.472031 5.091470 5.569546 5.090227 3.323927 5.141073 3.321186 3.306438 3.713946 1.421085 2.838521 1.417337 0.000000 4.429404 2.144752 4.434483 2.426532 5.295024 4.898756 3.335946 5.100768 3.310147 5.131261 3.529259 3.595412 1.423528 1.416422 2.838282 2.442297 0.000000 4.430347 4.437141 2.156718 4.229186 7.149529 7.095978 3.309451 3.323266 3.355551 3.343177 5.207029 5.130180 2.835153 1.417909 1.417284 2.435027 2.434580 0.000000 5.181515 5.474850 8.335501 3.910927 4.176554 3.353278 8.274890 7.998423 7.163956 6.845139 2.545530 1.545634 4.430638 6.130962 5.985959 4.968436 5.127591 6.475394 0.000000 4.803826 4.275984 8.614065 2.371117 1.392537 1.247783 7.604299 7.867766 7.332448 7.632582 1.534409 2.549123 3.680163 5.850272 5.996141 4.656903 4.467967 6.473152 3.142212 0.000000 6.501196 3.323474 3.306157 4.975974 7.798384 7.131773 1.264683 5.731542 1.380068 5.835011 6.024670 5.773521 3.872182 1.525252 3.872094 4.360690 2.554724 2.561843 7.212054 6.911005 0.000000 3.297161 6.503008 3.304646 5.024056 7.510902 8.091910 5.714569 1.264444 5.849163 1.380701 5.746488 5.911711 3.870569 3.872539 1.525296 2.554643 4.361182 2.561552 6.953441 7.163835 5.114767 0.000000 8.736657 4.669606 4.712255 6.989832 9.623802 8.458098 2.879557 7.902911 1.467600 7.610565 7.768288 7.138054 6.021375 3.836313 6.057547 6.595405 4.667083 4.710181 8.374286 8.535203 2.494867 7.183278 0.000000 4.699180 8.712737 4.685618 7.057136 9.234477 9.850976 7.868540 2.879736 7.607707 1.467697 7.403197 7.334987 6.022578 6.046186 3.834525 4.678899 6.587166 4.697536 7.991226 8.900153 7.166802 2.495635 8.847961 0.000000 2.924828 5.036055 7.581466 2.126943 2.488300 3.281777 7.542692 6.285525 7.201362 5.836628 1.105686 2.190060 2.976279 5.363113 4.663371 3.310939 4.224460 5.512851 2.754395 2.162398 6.723430 5.541141 8.582898 6.979650 0.000000 5.247664 3.347476 7.174622 2.829251 4.081234 2.672795 6.377534 7.479724 5.360605 6.683132 2.164722 1.104271 3.207269 4.520571 5.166865 4.235745 3.418129 5.256568 2.186694 2.730425 5.385025 6.473327 6.510048 8.047383 3.092659 0.000000 3.974164 4.194858 6.166387 2.745678 4.541772 3.974447 6.319302 6.102634 5.299380 5.035674 2.155548 1.106753 2.620126 4.046300 3.913139 3.075269 3.226933 4.303337 2.179562 3.483736 5.227805 5.011746 6.636953 6.341961 2.560042 1.788738 0.000000 5.881124 5.704186 9.251185 4.278917 3.861891 2.795550 8.854410 8.885711 7.818565 7.871736 2.848054 2.200424 5.053152 6.843865 6.866820 5.752935 5.715146 7.323009 1.104086 2.862799 7.855215 7.894212 8.963008 9.028938 3.140061 2.525807 3.104840 0.000000 4.730954 6.246802 8.519114 4.189998 4.268811 4.022341 8.832189 7.749740 7.818685 6.539009 2.794989 2.206429 4.689380 6.557517 5.981303 4.945638 5.608748 6.686545 1.106300 3.532895 7.774855 6.744861 9.102981 7.554192 2.544863 3.114904 2.560676 1.793225 0.000000 5.921362 5.851233 8.391225 4.726840 5.250970 4.168015 8.463427 8.416611 7.071137 7.023812 3.501354 2.188684 5.023576 6.363203 6.343533 5.515391 5.523142 6.701337 1.104143 4.139558 7.323098 7.284793 8.196635 8.138366 3.764697 2.542657 2.498077 1.781086 1.785181 0.000000 6.947172 3.838726 3.932310 5.410637 8.090075 7.025806 3.227585 6.586450 1.021322 5.911999 5.993008 5.227037 4.386358 2.543150 4.454822 4.878687 3.246056 3.320985 6.415868 6.963289 2.071672 5.648217 2.158519 7.228351 6.719970 4.758063 4.595889 7.123544 7.065250 6.227348 0.000000 3.930783 6.896333 3.882415 5.472819 7.827012 8.066580 6.537483 3.227301 5.887938 1.021424 5.720581 5.403469 4.390800 4.428382 2.537669 3.271711 4.859718 3.291570 6.129799 7.250777 5.613006 2.071738 7.205104 2.159126 5.496901 6.028477 4.347116 7.192116 5.873947 6.196609 5.359585 0.000000 5.709766 5.638659 10.138318 3.757672 0.996202 2.417053 8.935114 8.951124 9.006975 9.045005 3.281898 4.484439 5.153623 7.390771 7.404575 6.011708 5.997003 7.982965 4.831317 1.968153 8.429733 8.454678 10.170738 10.222351 3.461352 4.676409 5.381362 4.323873 5.003672 5.870506 8.751153 8.804672 0.000000 9.244045 5.668330 4.673276 7.772742 10.463938 9.308109 3.652858 8.138472 2.130083 7.675911 8.483102 7.746759 6.717398 4.462859 6.431578 7.127501 5.438878 5.081876 8.899357 9.353342 3.231815 7.397546 1.105174 8.805973 9.236139 7.183703 7.141818 9.560555 9.583154 8.620839 2.549710 7.247339 11.058055 0.000000 9.225581 4.566267 5.727068 7.164177 9.600120 8.205082 3.612141 8.758333 2.131849 8.377235 7.824626 7.113614 6.363547 4.446957 6.754784 7.113730 5.005134 5.481307 8.272952 8.442582 3.207856 7.978918 1.105524 9.662563 8.723262 6.351445 6.747457 8.758343 9.100115 8.047084 2.567719 7.891797 10.070664 1.802399 0.000000 9.033766 4.860241 4.816278 7.283244 9.928461 8.887130 2.399440 7.979920 2.084282 7.998925 8.225745 7.772126 6.317487 4.050210 6.316442 6.887551 4.925609 4.929333 9.098900 8.932613 2.541473 7.414559 1.101428 9.216744 9.039554 7.152442 7.304698 9.656669 9.810061 9.020020 3.008801 7.718874 10.441683 1.796237 1.795231 0.000000 4.646526 9.198870 5.694706 7.258459 9.161471 9.874389 8.729978 3.638244 8.360576 2.131040 7.406960 7.342241 6.378219 6.745536 4.456338 5.035601 7.111683 5.471487 7.805730 8.888484 7.960450 3.225077 9.645705 1.105298 6.850863 8.160167 6.397229 8.832192 7.235917 7.959419 7.893255 2.561000 10.154986 9.625112 10.395869 10.077328 0.000000 4.817496 9.030180 4.832293 7.333808 9.491993 10.286057 7.971877 2.398966 8.024767 2.084309 7.832762 7.947919 6.308971 6.321526 4.049796 4.919130 6.886019 4.935361 8.699208 9.279580 7.423811 2.541716 9.250280 1.101473 7.385672 8.653951 7.004691 9.696872 8.255249 8.944829 7.768039 3.009286 10.462876 9.250798 10.118563 9.498937 1.796010 0.000000 5.712804 9.206571 4.609912 7.834684 10.127958 10.574116 8.071227 3.627719 7.657890 2.131470 8.173466 7.945373 6.716137 6.402959 4.449587 5.449412 7.108363 5.049657 8.580569 9.693094 7.357718 3.216667 8.789025 1.105389 7.827420 8.586251 6.896954 9.651336 8.201598 8.602083 7.266850 2.558270 11.115500 8.609495 9.635708 9.188264 1.802257 1.795351 0.000000 C14H15I3N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656.8736100000004 AuxInfo=1/0/N:19,23,24,12,11,14,15,18,17,16,13,21,22,20,3,2,1,9,10,7,8,5,6,4/E:(2,3)(6,7)(9,10)(12,13)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,23.1/rA:39IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s5s6s11;s7s9s14;s8s10s15;s9;s10;s11;s12;s12;s19;s19;s19;s9;s10;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1180781 0.0944816 0.0577033 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 73275 LenC2= 12695 LenP2D= 39144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 3.19D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1060.63662549281 -1059.58607706736 1.050548425452 -1060.55876790940 -0.972690842040 -1060.91699817054 -0.358230261135 -1061.06447026362 -0.147472093088 -1061.09040948787 -0.025939224246 -1061.10335966719 -0.012950179323 -1061.10527684370 -0.001917176503 -1061.10546880800 -0.000191964305 -1061.10551051565 -0.000041707649 -1061.10551262298 -0.000002107329 -1061.10551539243 -0.000002769450 -1061.10551556724 -0.000000174810 -1061.10551560310 -0.000000035861 -1061.10551560427 -0.000000001174 -1061.10551560441 -0.000000000140 -1061.10551560447 -0.000000000058 -1061.10551560446 0.000000000014 -1061.10551560 18 1.032397019697e+03 -6.372617328941e+03 2.325435510259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=709967311. IVT= 245935 IEndB= 245935 NGot= 939524096 MDV= 239842061 LenX= 239842061 LenY= 239767091 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523429 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=709733258. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 119 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.81D+02 9.66D+00. AX will form 119 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.89D+02 3.01D+00. 117 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 9.49D-01 1.14D-01. 117 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.70D-03 3.82D-03. 100 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.37D-07 4.13D-05. 19 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.35D-11 4.37D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 5.41D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.770 -2.569 315.245 -10.161 -3.993 164.758 553.708 -10.506 558.790 -11.182 -20.242 324.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4823.900S Wed May 3 08:24:41 2017 -18.82690 -18.80761 -18.78532 -18.74855 -18.74682 -14.04537 -14.04343 -10.05402 -10.02108 -10.01936 -10.00492 -9.99022 -9.98570 -9.98560 -9.98238 -9.96134 -9.96029 -9.93766 -9.93577 -9.91909 -9.90317 -1.03526 -0.98405 -0.96199 -0.96011 -0.95481 -0.85938 -0.85742 -0.82822 -0.75548 -0.74866 -0.72559 -0.67795 -0.67471 -0.66765 -0.65475 -0.64114 -0.63644 -0.59485 -0.57889 -0.57200 -0.55688 -0.54418 -0.53737 -0.51343 -0.49289 -0.47492 -0.47303 -0.46856 -0.43379 -0.43061 -0.42288 -0.41266 -0.41138 -0.40844 -0.40710 -0.39834 -0.39322 -0.38090 -0.37098 -0.36940 -0.36537 -0.35350 -0.35245 -0.35046 -0.34872 -0.34389 -0.33694 -0.33505 -0.33211 -0.31991 -0.31826 -0.29821 -0.29204 -0.28612 -0.26418 -0.25272 -0.24828 -0.24457 -0.24104 -0.23569 -0.23295 -0.23095 -0.22688 -0.22340 -0.21660 -0.21238 -0.10858 -0.08841 -0.08181 -0.07120 -0.06975 -0.06568 -0.04262 -0.03479 0.00462 0.01878 0.02059 0.02998 0.03837 0.03975 0.04574 0.04742 0.04996 0.05632 0.06137 0.06853 0.07088 0.08016 0.09978 0.10467 0.10645 0.11111 0.12490 0.12950 0.12989 0.13427 0.14254 0.14556 0.14742 0.15036 0.15793 0.16719 0.16999 0.17199 0.17556 0.18146 0.18772 0.19546 0.20092 0.21126 0.21914 0.22349 0.23222 0.23838 0.24247 0.24710 0.25261 0.25799 0.26167 0.26314 0.26753 0.27782 0.28089 0.28458 0.28600 0.30017 0.31368 0.31959 0.32799 0.34015 0.34763 0.35792 0.35832 0.36131 0.36982 0.37335 0.38570 0.39131 0.39502 0.39876 0.40305 0.40689 0.41542 0.42850 0.43328 0.43498 0.44127 0.45091 0.45843 0.46330 0.47047 0.47607 0.47916 0.48423 0.49382 0.50964 0.53255 0.53839 0.54636 0.55047 0.56354 0.57278 0.58778 0.59971 0.61036 0.62804 0.64543 0.65982 0.66062 0.66903 0.69493 0.70407 0.71805 0.75852 0.77579 0.78041 0.79742 0.80038 0.80542 0.81385 0.81628 0.81808 0.82937 0.84513 0.85084 0.85518 0.86003 0.87497 0.89394 0.90292 0.92094 0.92336 0.93461 0.94266 0.96115 0.99602 1.01400 1.04110 1.05112 1.05729 1.06223 1.07018 1.07673 1.08490 1.09031 1.09271 1.09470 1.11278 1.12420 1.14031 1.15300 1.16345 1.19236 1.19672 1.24708 1.25176 1.28843 1.32300 1.33159 1.33768 1.35941 1.37443 1.39613 1.59873 1.67543 1.68968 1.72718 1.78126 12.96661 13.88898 14.11454 22.25654 22.37869 22.50651 22.52224 22.53053 22.53272 22.53522 22.55127 22.57695 22.60288 22.64203 22.65233 22.67194 22.82725 31.43803 31.44855 41.44428 41.52408 41.54241 41.54843 41.55993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 I I I O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.171290 0.185147 0.162347 -0.286069 -0.391022 -0.214324 -0.209406 -0.207624 -0.328776 -0.329307 -0.055577 -0.385189 0.707532 0.549147 0.553457 -0.732919 -0.757737 -0.760346 -0.697418 0.183589 0.067541 0.063565 -0.594549 -0.594917 0.237368 0.249444 0.216633 0.243835 0.213790 0.223506 0.323875 0.323202 0.383780 0.230728 0.233673 0.278562 0.231542 0.278879 0.232749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I I I O O O O O N N C C C C C C C C C C C C C C 0.171290 0.185147 0.162347 -0.286069 -0.007242 -0.214324 -0.209406 -0.207624 -0.004900 -0.006105 0.181791 0.080888 0.707532 0.549147 0.553457 -0.732919 -0.757737 -0.760346 -0.016288 0.183589 0.067541 0.063565 0.148414 0.148254 0.00000 4.82118638e-01 5.07055306e-01 3.48957346e+00 3.29770165e+02 -2.56927521e+00 3.15244592e+02 -1.01613196e+01 -3.99291894e+00 1.64758334e+02 -7.2558 -0.0004 -0.0003 -0.0002 2.2899 3.9066 11.7907 22.9988 26.0084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9254 22.9124 26.0025 30.6590 33.3118 36.7169 41.1976 48.4595 66.8120 73.3420 86.1808 89.0975 91.5375 99.8829 102.3715 110.8692 118.7887 133.3818 146.9391 161.5118 180.3447 190.9069 195.8864 208.7353 214.7453 231.3866 261.7109 265.7815 283.3600 297.5171 315.6775 382.9170 409.1297 411.1888 433.3311 460.1042 477.6379 527.9630 546.8227 563.6532 573.5807 581.9133 628.0603 659.9823 677.2788 685.2123 709.3461 711.7628 750.8219 752.7479 759.4386 773.2775 843.1568 864.9863 866.9171 938.8654 951.7355 1003.6865 1044.4916 1047.3311 1050.2150 1051.1433 1093.3400 1119.7514 1120.8608 1137.3753 1138.7653 1154.0278 1193.1607 1223.5258 1241.9721 1257.0614 1273.1220 1298.9676 1305.0478 1317.2949 1325.8545 1338.3187 1375.2288 1397.5055 1419.5997 1419.9128 1451.9902 1454.0946 1461.8573 1478.5627 1485.2653 1485.6067 1490.0766 1504.6491 1507.2516 1514.4425 1516.9756 1614.7311 1617.0572 1666.2507 2983.2358 2983.4982 2984.7576 3001.2664 3025.0703 3062.8243 3065.2264 3065.4269 3084.5559 3092.7944 3114.2313 3114.6380 3509.2611 3553.4780 3554.8364 5.4520 8.3463 6.3505 3.9528 9.6192 5.3364 3.7314 5.6292 1.4033 5.7917 3.0582 6.9617 28.7590 3.1908 3.5185 1.4035 4.0853 6.6847 5.6026 83.1151 7.4313 3.8134 3.2919 2.5094 2.8692 6.7589 3.5629 4.5284 3.8029 4.3454 5.2070 7.0929 10.3256 9.5550 4.1826 8.4180 5.1180 4.7451 2.6687 1.3226 1.3190 3.6387 1.7497 10.1087 9.7238 7.6219 4.6938 6.3197 8.7010 2.2953 5.4254 4.1278 3.0230 2.5551 3.2593 2.7222 3.4925 10.6809 4.9261 4.6498 3.9014 2.1786 1.6636 1.2982 1.2981 1.6475 1.6455 2.2638 3.2040 2.4981 1.4415 1.4954 1.5036 3.3525 4.9130 3.7920 8.4761 1.6320 1.7926 1.2380 1.1810 1.1805 1.2881 1.2775 1.0790 1.0510 1.0452 1.0476 1.0499 5.1754 2.5733 2.0222 2.1360 7.9839 7.9925 9.0073 1.0347 1.0347 1.0364 1.0612 1.0847 1.0991 1.1026 1.1026 1.0992 1.1010 1.0987 1.0987 1.0640 1.0780 1.0780 0.0004 0.0026 0.0025 0.0022 0.0063 0.0042 0.0037 0.0078 0.0037 0.0184 0.0134 0.0326 0.1420 0.0188 0.0217 0.0102 0.0340 0.0701 0.0713 1.2774 0.1424 0.0819 0.0744 0.0644 0.0780 0.2132 0.1438 0.1885 0.1799 0.2266 0.3057 0.6128 1.0183 0.9518 0.4627 1.0500 0.6879 0.7793 0.4702 0.2476 0.2557 0.7260 0.4066 2.5942 2.6280 2.1085 1.3915 1.8863 2.8900 0.7663 1.8436 1.4543 1.2662 1.1264 1.4432 1.4138 1.8639 6.3395 3.1664 3.0050 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